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	hartrees
Energy at 0K	-223.164515
Energy at 298.15K	-223.170189
HF Energy	-223.164515
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3518	3518	16.66
2	A₁	3359	3359	31.62
3	A₁	1805	1805	9.00
4	A₁	1536	1536	13.12
5	A₁	1426	1426	7.40
6	A₁	1339	1339	7.25
7	A₁	1077	1077	1.44
8	A₁	945	945	9.13
9	A₂	1192	1192	0.00
10	A₂	901	901	0.00
11	A₂	554	554	0.00
12	B₁	3464	3464	17.75
13	B₁	1049	1049	4.89
14	B₁	823	823	4.63
15	B₁	287	287	35.11
16	B₂	3499	3499	1.24
17	B₂	1869	1869	1.86
18	B₂	1407	1407	4.06
19	B₂	1284	1284	8.39
20	B₂	1100	1100	11.40
21	B₂	960	960	66.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.250
N2	0.000	1.000	0.281
N3	0.000	-1.000	0.281
C4	0.000	0.736	-0.971
C5	0.000	-0.736	-0.971
H6	-0.916	0.000	1.875
H7	0.916	0.000	1.875
H8	0.000	1.495	-1.763
H9	0.000	-1.495	-1.763

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3922	1.3922	2.3393	2.3393	1.1087	1.1087	3.3637	3.3637
N2	1.3922		1.9990	1.2790	2.1395	2.0925	2.0925	2.1033	3.2251
N3	1.3922	1.9990		2.1395	1.2790	2.0925	2.0925	3.2251	2.1033
C4	2.3393	1.2790	2.1395		1.4715	3.0785	3.0785	1.0976	2.3674
C5	2.3393	2.1395	1.2790	1.4715		3.0785	3.0785	2.3674	1.0976
H6	1.1087	2.0925	2.0925	3.0785	3.0785		1.8316	4.0385	4.0385
H7	1.1087	2.0925	2.0925	3.0785	3.0785	1.8316		4.0385	4.0385
H8	3.3637	2.1033	3.2251	1.0976	2.3674	4.0385	4.0385		2.9901
H9	3.3637	3.2251	2.1033	2.3674	1.0976	4.0385	4.0385	2.9901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	122.213	C1	N3	C5	122.213
N2	C1	N3	91.768	N2	C1	H6	113.101
N2	C1	H7	113.101	N2	C4	C5	101.903
N2	C4	H8	124.324	N3	C1	H6	113.101
N3	C1	H7	113.101	N3	C5	C4	101.903
N3	C5	H9	124.324	C4	C5	H9	133.773
C5	C4	H8	133.773	H6	C1	H7	111.385

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)

using model chemistry: wB97X-D/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.005
2	N	-0.253
3	N	-0.253
4	C	0.009
5	C	0.009
6	H	0.144
7	H	0.144
8	H	0.104
9	H	0.104

<r²>	78.189
(<r²>)^1/2	8.842

All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)